14-chloro-1'-(2-chlorobenzoyl)spiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8,4'-piperidine]-11-one

C25H28Cl2N2O3 — CID 133069039

IUPAC14-chloro-1'-(2-chlorobenzoyl)spiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8,4'-piperidine]-11-one
SMILESO=C1NCC2(CCCCCOc3ccc(Cl)cc31)CCN(C(=O)c1ccccc1Cl)CC2
InChIInChI=1S/C25H28Cl2N2O3/c26-18-8-9-22-20(16-18)23(30)28-17-25(10-4-1-5-15-32-22)11-13-29(14-12-25)24(31)19-6-2-3-7-21(19)27/h2-3,6-9,16H,1,4-5,10-15,17H2,(H,28,30)
InChIKeyJOVDSQAMOAWNKG-UHFFFAOYSA-N
MW475.42 g/mol
LogP5.60
Rot. Bonds1

About 14-chloro-1'-(2-chlorobenzoyl)spiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8,4'-piperidine]-11-one

14-chloro-1'-(2-chlorobenzoyl)spiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8,4'-piperidine]-11-one (PubChem CID 133069039) has the molecular formula C25H28Cl2N2O3 and a molecular weight of 475.42 g/mol. Its IUPAC name is 14-chloro-1'-(2-chlorobenzoyl)spiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8,4'-piperidine]-11-one.

Molecular Properties

Compound Name14-chloro-1'-(2-chlorobenzoyl)spiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8,4'-piperidine]-11-one
PubChem CID133069039
Molecular FormulaC25H28Cl2N2O3
Molecular Weight475.42 g/mol
Exact Mass474.15
IUPAC Name14-chloro-1'-(2-chlorobenzoyl)spiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8,4'-piperidine]-11-one
SMILESO=C1NCC2(CCCCCOc3ccc(Cl)cc31)CCN(C(=O)c1ccccc1Cl)CC2
InChIInChI=1S/C25H28Cl2N2O3/c26-18-8-9-22-20(16-18)23(30)28-17-25(10-4-1-5-15-32-22)11-13-29(14-12-25)24(31)19-6-2-3-7-21(19)27/h2-3,6-9,16H,1,4-5,10-15,17H2,(H,28,30)
InChIKeyJOVDSQAMOAWNKG-UHFFFAOYSA-N
XLogP5.60
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.42
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 14-chloro-1'-(2-chlorobenzoyl)spiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8,4'-piperidine]-11-one with MolForge

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Related Compounds

14-chloro-1'-(2,5-difluorobenzoyl)spiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8,4'-piperidine]-11-one
CID 133069184
15-chloro-1'-(1H-indole-2-carbonyl)spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-9,4'-piperidine]-12-one
CID 133070391
14-chloro-1'-(3,5-dimethoxybenzoyl)spiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8,4'-piperidine]-11-one
CID 133068987
14-chloro-1'-(2-phenylacetyl)spiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8,4'-piperidine]-11-one
CID 133069148
1'-(1,3-benzodioxole-5-carbonyl)-14-chlorospiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8,4'-piperidine]-11-one
CID 133068181
15-chloro-1'-(6-methylpyridine-2-carbonyl)spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-9,4'-piperidine]-12-one
CID 133069021
16-chloro-1'-[5-(2-fluorophenyl)furan-2-carbonyl]spiro[2-oxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-triene-10,4'-piperidine]-13-one
CID 133066492
14-chloro-1'-(4-ethylbenzoyl)spiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8,4'-piperidine]-11-one
CID 133066089
15-chloro-1'-(3-fluoro-4-methoxybenzoyl)spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-9,4'-piperidine]-12-one
CID 110064554
15-chloro-1'-(2-pyridin-3-ylacetyl)spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-9,4'-piperidine]-12-one
CID 133069095
14-chloro-1'-(4,4-difluorocyclohexanecarbonyl)spiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8,3'-piperidine]-11-one
CID 133066070
1'-[3-(benzimidazol-1-yl)propanoyl]-15-chlorospiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-9,4'-piperidine]-12-one
CID 133072427

Frequently Asked Questions

What is the IUPAC name of 14-chloro-1'-(2-chlorobenzoyl)spiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8,4'-piperidine]-11-one?
The IUPAC name of 14-chloro-1'-(2-chlorobenzoyl)spiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8,4'-piperidine]-11-one (CID 133069039) is 14-chloro-1'-(2-chlorobenzoyl)spiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8,4'-piperidine]-11-one.
What is the SMILES notation for 14-chloro-1'-(2-chlorobenzoyl)spiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8,4'-piperidine]-11-one?
The canonical SMILES for 14-chloro-1'-(2-chlorobenzoyl)spiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8,4'-piperidine]-11-one is O=C1NCC2(CCCCCOc3ccc(Cl)cc31)CCN(C(=O)c1ccccc1Cl)CC2.
What is the InChIKey of 14-chloro-1'-(2-chlorobenzoyl)spiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8,4'-piperidine]-11-one?
The InChIKey is JOVDSQAMOAWNKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28Cl2N2O3/c26-18-8-9-22-20(16-18)23(30)28-17-25(10-4-1-5-15-32-22)11-13-29(14-12-25)24(31)19-6-2-3-7-21(19)27/h2-3,6-9,16H,1,4-5,10-15,17H2,(H,28,30).
What are the key properties of 14-chloro-1'-(2-chlorobenzoyl)spiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8,4'-piperidine]-11-one?
14-chloro-1'-(2-chlorobenzoyl)spiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8,4'-piperidine]-11-one has a molecular weight of 475.42 g/mol, XLogP of 5.60, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 14-chloro-1'-(2-chlorobenzoyl)spiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8,4'-piperidine]-11-one is sourced from PubChem (CID 133069039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).